FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37478
Number of unique PDB entries: 7783
FMODB ID: N3J8Q
Calculation Name: 1L2Y-A-MD58-96000ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
Reference:
Modeling method
| Optimization | BaseStructure_original |
|---|---|
| Restraint | BaseStructure_original |
| Protonation | BaseStructure_original |
| Complement | No |
| Water | No |
| Procedure | Manual calculation |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 10 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -24727.64964 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20125.515453 |
| FMO2-HF: Total energy | -4602.134187 |
| FMO2-MP2: Total energy | -4615.572681 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -82.269 | -76.065 | 17.587 | -10.843 | -12.945 | -0.125 |
Interaction energy analysis for fragmet #1(:1:GLN )
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | 3 | GLN | 0 | 0.041 | 0.029 | 2.270 | -13.111 | -9.854 | 3.925 | -2.976 | -4.206 | -0.031 | |
| 4 | 4 | GLN | 0 | 0.080 | 0.030 | 5.359 | 0.952 | 1.043 | -0.001 | -0.007 | -0.083 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.028 | -0.008 | 6.987 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.026 | -0.006 | 1.919 | -35.701 | -33.961 | 6.051 | -4.034 | -3.757 | -0.060 | |
| 7 | 7 | GLN | 0 | -0.012 | -0.011 | 3.784 | 1.104 | 1.513 | 0.009 | -0.129 | -0.288 | 0.001 | |
| 8 | 8 | GLN | 0 | -0.014 | -0.003 | 4.730 | 1.241 | 1.412 | -0.001 | -0.009 | -0.160 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.021 | 0.009 | 7.270 | 3.814 | 3.814 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.932 | -0.948 | 2.155 | -40.739 | -40.203 | 7.604 | -3.688 | -4.451 | -0.035 |